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Bakhchisaraitsevite |
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Yakubovich O V, Massa W, Liferovich R P, Pakhomovsky Y A |
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The Canadian Mineralogist 38 (2000) 831-838 |
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The crystal structure of bakhchisaraitsevite, |
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[Na2(H2O)2]{(Mg4.5Fe0.5)(PO4)4(H2O)5}, a new mineral species of |
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hydrothermal origin from the Kovdor phoscorite - carbonatite complex, Russia |
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Locality: Kovdor phoscorite - carbonatite complex, Russia |
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_database_code_amcsd 0005687 |
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8.3086 12.906 17.486 90 102.01 90 P2_1/c |
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atom x y z occ Uiso |
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Mg1 -.13637 -.07430 .44872 .767 .0067 |
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Fe1 -.13637 -.07430 .44872 .233 .0067 |
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Mg2 .21678 -.08847 .26602 .883 .0062 |
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Fe2 .21678 -.08847 .26602 .117 .0062 |
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Mg3 .31471 .17700 .26855 .910 .0060 |
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Fe3 .31471 .17700 .26855 .090 .0060 |
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Mg4 .30351 -.31843 .25206 .943 .0054 |
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Fe4 .30351 -.31843 .25206 .057 .0054 |
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Mg5 -.18402 -.09404 .24526 .969 .0058 |
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Fe5 -.18402 -.09404 .24526 .031 .0058 |
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P1 .04373 .07984 .35341 .0049 |
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P2 .03566 -.25540 .35853 .0051 |
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P3 .55106 .34764 .36123 .0079 |
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P4 -.42473 .00711 .35771 .0066 |
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Na1 .16505 .70359 .05837 .0221 |
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Na2 -.40446 .14046 .53562 .0304 |
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O1 .02926 -.18673 .42911 .0102 |
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O2 -.34867 .03660 .44224 .0131 |
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O3 .02394 .04749 .43601 .0074 |
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O4 -.28976 -.06189 .33479 .0103 |
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O5 .55835 .46566 .37550 .0108 |
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O6 .02633 -.01600 .30043 .0068 |
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O7 .18998 -.22723 .32508 .0076 |
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O8 .59606 .29045 .43881 .0142 |
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O9 .67195 .32070 .30722 .0085 |
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O10 .04596 -.37083 .38160 .0084 |
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O11 -.58065 -.05757 .34911 .0126 |
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O12 -.45943 .10304 .30425 .0078 |
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O13 -.11993 -.23818 .29423 .0075 |
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O14 .37649 .31992 .31694 .0077 |
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O15 -.09132 .15944 .32326 .0075 |
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O16 .21202 .13008 .35773 .0083 |
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OW1 .23229 .04585 .19733 .0079 |
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H1 .295 .025 .168 .028 |
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H2 .141 .066 .170 .028 |
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OW2 -.01579 -.13758 .17512 .0093 |
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H3 .012 -.203 .178 .026 |
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H4 -.023 -.116 .129 .026 |
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OW3 .45950 .22384 .17696 .0099 |
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H5 .450 .193 .133 .036 |
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H6 .444 .288 .169 .036 |
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OW4 .26955 -.45535 .31726 .0081 |
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H7 .206 -.428 .344 .037 |
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H8 .361 -.480 .341 .037 |
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OW5 .29515 .17696 .50720 .0164 |
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H9 .300 .242 .512 .041 |
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H10 .288 .167 .458 .041 |
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OW6 .58900 .62982 .46553 .0268 |
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H11 .524 .651 .494 .059 |
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H12 .568 .568 .449 .059 |
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H13 .665 .600 .498 .059 |
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OW7a -.0410 .8835 .0259 .43 .0286 |
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H14 .018 .887 -.012 .069 |
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OW7b .0697 .8956 .0370 .57 .0286 |
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H15 -.139 .903 .008 .43 .069 |
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H16 .167 .920 .047 .57 .069 |
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Baricite |
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Yakubovich O V, Massa W, Liferovich R P, McCammon C A |
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The Canadian Mineralogist 39 (2001) 1317-1324 |
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The crystal structure of baricite, (Mg1.70Fe1.30)(PO4)2.8H2O |
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_database_code_amcsd 0005742 |
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10.085 13.390 4.6713 90 104.96 90 C2/m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Fe(1) .0 .0 .5 .63 .0111 .0081 .0138 .0103 .0 .0005 .0 |
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Mg(1) .0 .0 .5 .37 .0111 .0081 .0138 .0103 .0 .0005 .0 |
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Fe(2) .5 .11050 .5 .335 .0109 .0094 .0122 .0105 .0 .0018 .0 |
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Mg(2) .5 .11050 .5 .665 .0109 .0094 .0122 .0105 .0 .0018 .0 |
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P .68507 .0 .11955 .0107 .0084 .0130 .0101 .0 .0014 .0 |
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O(1) -.3946 .0 -.2084 .0133 .0107 .0158 .0125 .0 .0012 .0 |
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O(2) -.1582 .0 .1307 .0137 .0097 .0177 .0131 .0 .0020 .0 |
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O(3) -.65471 .09621 -.2743 .0135 .0126 .0141 .0132 .0008 .0025 .0012 |
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OW(4) .10049 .11636 .3037 .0158 .0127 .0188 .0152 .0001 .0021 -.0003 |
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OW(5) -.60123 .22338 -.7828 .0184 .0211 .0171 .0170 .0008 .0049 .0003 |
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H(1) .134 .094 .152 .022 |
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H(2) -.554 .280 -.794 .030 |
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H(3) .180 .122 .439 .031 |
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H(4) -.623 .203 -.958 .034 |
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Hillite |
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Yakubovich O V, Massa W, Liferovich R P, Gavrilenko P G, Bogdanova A N, Tuisku P |
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The Canadian Mineralogist 41 (2003) 981-988 |
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Hillite, a new member of the fairfieldite group: Its description and crystal structure |
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_database_code_amcsd 0005879 |
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5.736 6.767 5.462 97.41 108.59 107.19 P-1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca .3026 .7605 .6536 .0165 .0138 .0162 .0175 .0035 .0047 .0050 |
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Zn .0 .0 .0 .623 .0159 .0139 .0143 .0178 .0040 .0043 .0046 |
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Mg .0 .0 .0 .377 .0159 .0139 .0143 .0178 .0040 .0043 .0046 |
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P .3353 .2447 .6655 .0145 .0126 .0135 .0157 .0032 .0039 .0055 |
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O1 .3375 .1298 .8947 .0172 .0143 .0182 .0197 .0052 .0062 .0085 |
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O2 .2572 .0702 .4078 .0182 .0155 .0182 .0173 .0044 .0034 .0038 |
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O3 .1563 .3738 .6344 .0173 .0164 .0163 .0195 .0058 .0061 .0067 |
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O4 .6222 .3874 .7202 .0176 .0137 .0161 .0194 .0025 .0038 .0054 |
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O5 .9493 .2773 .0692 .0170 .0139 .0152 .0192 .0034 .0036 .0068 |
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H1 .105 .380 .118 .045 |
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H2 .857 .314 -.053 .045 |
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Londonite |
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Pekov I V, Yakubovich O V, Massa W, Chukanov N V, Kononkova N N, |
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Agakhanov A A, Karpenko V Y |
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The Canadian Mineralogist 48 (2010) 241-254 |
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Londonite from the Urals, and new aspects of the crystal chemistry |
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of the rhodozite-londonite series, |
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Locality: Ministerskaya Yama Pit, Sarapulka pegmatite field, Russia |
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Note: sample FMM-32135 |
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_database_code_amcsd 0006327 |
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7.3149 7.3149 7.3149 90 90 90 P-43m |
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atom x y z occ Uiso |
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Cs .5 .5 .5 .553 .0146 |
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K .460 .460 .460 .083 .0146 |
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Al .85964 .85964 .85964 .0032 |
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B .5 .7482 0 .90 .0029 |
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Be' .5 .7482 0 .10 .0029 |
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Be .2415 .7585 .7585 .91 .0050 |
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O1 .1185 .8815 .8815 .0040 |
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O2 .5995 .86343 .86343 .0033 |
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O3 .36488 .63512 .9004 .0040 |
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View JMOL 3-D Structure
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Na1.265Mn3.475(PO4)3 |
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Yakubovich O V, Massa W, Gavrilenko P G, Dimitrova O V |
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European Journal of Mineralogy 17 (2005) 741-747 |
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The crystal structure of a new synthetic member in the |
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wyllieite group: Na1.265Mn2+2.690Mn3+0.785(PO4)3 |
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Note: Uiso's for Mn2 and Mn3 corrected by authors |
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_database_code_amcsd 0007131 |
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6.5291 12.653 10.952 90 97.18 90 P2_1/c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na1X2 .2468 .0182 .5007 .854 .0322 .0398 .0425 .0162 -.0005 .0108 -.0029 |
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Na2X1a .5 .5 .5 .411 .0344 .051 .0150 .0442 -.0051 .0354 -.0015 |
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Mn1M1 .76656 .26564 .49928 .0095 .0086 .0121 .0071 .0010 -.0018 -.0009 |
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Mn2M2a .08817 .14513 .72576 .0070 .0055 .0115 .0039 -.0007 .0004 -.0012 |
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Mn3M2b .42027 .16786 .28292 .0076 .0077 .0086 .0063 -.0008 -.0007 .0002 |
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Mn4X1b .0266 .5028 .5130 .475 .0136 .029 .0057 .0083 -.0033 .0104 -.0033 |
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P1 .6195 .40115 .23241 .0074 .0039 .0131 .0053 .0013 .0009 -.0012 |
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P2 .0915 .88358 .73581 .0061 .0079 .0062 .0047 -.0002 .0026 -.0003 |
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P3 .2655 .28952 .50696 .0052 .0046 .0070 .0044 .0001 .0015 .0003 |
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O1 .4221 .3345 .2312 .0166 .0048 .0347 .0107 -.0014 .0020 -.0009 |
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O2 .0508 .9885 .6700 .0131 .0161 .0105 .0125 .0015 .0011 .0002 |
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O3 .1557 .6013 .3754 .0093 .0116 .0108 .0055 .0004 .0003 .0008 |
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O4 .1633 .3743 .4198 .0124 .0156 .0126 .0092 .0066 .0015 .0010 |
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O5 .4385 .0095 .3255 .0182 .0181 .0248 .0119 -.0130 .0019 -.0040 |
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O6 .3862 .3552 .6108 .0159 .0200 .0159 .0109 -.0098 -.0013 .0008 |
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O7 .2606 .8251 .6757 .0123 .0164 .0118 .0103 -.0003 .0075 -.0023 |
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O8 .1036 .1862 .2816 .0111 .0122 .0139 .0070 -.0054 .0004 -.0011 |
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O9 .4341 .2239 .4529 .0097 .0059 .0164 .0074 .0030 .0026 .0017 |
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O10 .0988 .2161 .5443 .0078 .0055 .0126 .0054 -.0028 .0017 .0003 |
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O11 .7645 .3466 .1508 .0120 .0074 .0169 .0128 -.0010 .0054 -.0044 |
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O12 .7266 .4102 .3660 .0143 .0164 .0159 .0094 .0017 -.0029 -.0002 |
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Ca2Co.9Zn.1Si2O7 |
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Jia Z H, Schaper A K, Massa W, Treutmann W, Rager H |
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Acta Crystallographica B62 (2006) 547-555 |
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Structure and phase transitions in Ca2CoSi2O7-Ca2ZnSi2O7 solid-solution |
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crystals |
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_database_code_amcsd 0009940 |
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23.5180 23.5180 5.0263 90 90 90 P-4 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca1 .11459 .39725 .5275 .0299 .0338 .0397 .0162 .0192 .0045 .0007 |
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Ca2 .11046 .05725 .4985 .0214 .0240 .0218 .0183 .0068 -.0011 -.0035 |
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Ca3 .45227 .06563 .4916 .0281 .0233 .0313 .0298 .0099 .0084 .0163 |
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Ca4 .78025 .06078 .5128 .0361 .0356 .046 .0267 .0194 .0082 .0170 |
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Ca5 .43341 .38085 .5181 .0104 .0086 .0029 .0198 -.0051 .0049 -.0011 |
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Ca6 -.22187 .38985 .5064 .0185 .0091 .0189 .0277 -.0006 .0058 .0053 |
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Ca7 .11870 .73067 .5179 .0256 .0216 .0378 .0174 .0080 -.0066 -.0090 |
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Ca8 -.56018 .71942 .4942 .0125 .0093 .0095 .0187 -.0066 -.0016 -.0008 |
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Ca9 -.22220 .72146 .5002 .0202 .0231 .0147 .0226 .0073 .0047 -.0026 |
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Co1 0 0 0 .90 .0293 .0416 .0416 .0047 0 0 0 |
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Zn1 0 0 0 .10 .0293 .0416 .0416 .0047 0 0 0 |
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Co2 .33662 .00264 -.0009 .90 .0194 .0258 .0085 .0237 .0021 -.0010 -.0015 |
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Zn2 .33662 .00264 -.0009 .10 .0194 .0258 .0085 .0237 .0021 -.0010 -.0015 |
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Co3 .32869 .33019 .0039 .90 .0148 .0131 .0123 .0190 -.0011 -.0028 .0005 |
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Zn3 .32869 .33019 .0039 .10 .0148 .0131 .0123 .0190 -.0011 -.0028 .0005 |
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Co4 .16388 .16851 -.0122 .90 .0153 .0164 .0136 .0160 -.0008 -.0021 .0017 |
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Zn4 .16388 .16851 -.0122 .10 .0153 .0164 .0136 .0160 -.0008 -.0021 .0017 |
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Co5 .49935 .17160 -.0029 .90 .0180 .0180 .0053 .0306 .0026 .0080 .0022 |
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Zn5 .49935 .17160 -.0029 .10 .0180 .0180 .0053 .0306 .0026 .0080 .0022 |
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Co6 .5 .5 0 .90 .0167 .0150 .0150 .0202 0 0 0 |
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Zn6 .5 .5 0 .10 .0167 .0150 .0150 .0202 0 0 0 |
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Si1 .04924 .45692 .9520 .0125 .0121 .0123 .0130 -.0007 -.0018 -.0053 |
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Si2 .04350 .12221 .9346 .0198 .0140 .0242 .021 .0042 -.0059 -.0047 |
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Si3 -.05094 .21362 .9588 .0197 .0201 .0195 .019 .0029 .0056 .0039 |
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Si4 .3824 .1221 .9321 .0247 .0224 .022 .030 .0065 .0051 -.0019 |
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Si5 -.28617 .78817 .9263 .0126 .0112 .0052 .0214 -.0040 .0012 .0020 |
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Si6 .71235 .11521 .9380 .0166 .0168 .0157 .0173 .0010 .0025 .0051 |
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Si7 .62263 .2108 .9235 .0183 .0167 .0227 .0154 .0012 .0002 -.0016 |
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Si8 .37917 .44871 .9548 .0148 .0107 .0120 .022 .0015 -.0006 .0001 |
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Si9 .29357 .54833 .9333 .0152 .0092 .0148 .0215 -.0021 .0002 .0028 |
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O1 0 .5 .840 .039 |
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O2 .0538 .4600 .281 .026 |
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O3 .0404 .3934 .831 .048 |
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O4 .1060 .4775 .7987 .0183 |
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O5 .0028 .1751 .830 .061 |
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O7 .6639 .1586 .8177 .0206 |
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O8 .3466 .5063 .8342 .0057 |
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O6 .3289 .1600 .808 .0172 |
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O24 .5605 .1977 .7641 .0176 |
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O18 -.2858 .7871 .245 .0191 |
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O26 .6217 .2116 .230 .035 |
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O21 .7124 .1220 .263 .043 |
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O31 .2919 .5528 .2479 .0118 |
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O27 .3718 .4441 .2632 .0106 |
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O32 .3049 .6065 .7837 .0142 |
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O20 -.3072 .7323 .783 .0175 |
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O15 .4394 .1495 .7704 .0183 |
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O30 .2381 .5199 .7829 .0094 |
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O25 .6484 .2639 .776 .0196 |
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O13 -.0516 .2120 .266 .029 |
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O19 -.2263 .8076 .7643 .0166 |
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O11 .0457 .1216 .253 .0178 |
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O17 .3885 .1275 .2468 .0225 |
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O12 -.1035 .1849 .783 .0194 |
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O29 .3476 .3964 .7892 .0138 |
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O10 .1017 .1401 .764 .0208 |
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O28 .4425 .4521 .8280 .0089 |
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O16 .3782 .0609 .8098 .0238 |
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O22 .7675 .1446 .787 .036 |
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O9 .0197 .0692 .784 .039 |
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O23 .7099 .0546 .831 .034 |
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O14 -.0434 .2765 .813 .033 |
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|
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|
| |
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Ca2Co.9Zn.1Si2O7 |
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Jia Z H, Schaper A K, Massa W, Treutmann W, Rager H |
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Acta Crystallographica B62 (2006) 547-555 |
|
Structure and phase transitions in Ca2CoSi2O7-Ca2ZnSi2O7 solid-solution |
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crystals |
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_database_code_amcsd 0009941 |
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23.5180 23.5180 5.0263 90 90 90 P2_12_12 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca1 .10820 .05357 .5006 .0132 .0139 .0120 .0136 .0006 .0007 -.0018 |
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Ca2 .11500 .39195 .4888 .0150 .0121 .0148 .0180 .0007 .0014 -.0006 |
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Ca3 .05507 .22526 .4983 .0139 .0141 .0130 .0146 -.0021 .0006 .0021 |
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Ca4 .27532 .11121 .5111 .0137 .0138 .0115 .0158 -.0012 .0002 -.0002 |
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Ca5 .26916 .45062 .4757 .0150 .0172 .0105 .0171 -.0028 .0003 -.0014 |
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Ca6 .21553 .26589 .5205 .0159 .0145 .0180 .0151 .0029 -.0001 .0014 |
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Ca7 .44149 .05279 .5221 .0163 .0178 .0133 .0177 .0028 -.0009 .0001 |
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Ca8 .45043 .39740 .5132 .0153 .0150 .0170 .0138 .0035 .0030 -.0023 |
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Ca9 .40127 .21271 .4951 .0152 .0168 .0105 .0183 -.0025 .0003 .0007 |
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Co1 0 0 -.0059 .90 .0115 .0128 .0089 .0128 -.0011 0 0 |
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Zn1 0 0 -.0059 .10 .0115 .0128 .0089 .0128 -.0011 0 0 |
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Co2 .00651 .33616 .0069 .90 .0114 .0114 .0092 .0136 .0007 -.0010 .0009 |
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Zn2 .00651 .33616 .0069 .10 .0114 .0114 .0092 .0136 .0007 -.0010 .0009 |
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Co3 .16332 .16158 .0100 .90 .0117 .0111 .0098 .0142 -.0005 .0005 -.0013 |
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Zn3 .16332 .16158 .0100 .10 .0117 .0111 .0098 .0142 -.0005 .0005 -.0013 |
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Co4 .33358 .00207 .0105 .90 .0127 .0114 .0092 .0173 .0007 .0002 -.0001 |
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Zn4 .33358 .00207 .0105 .10 .0127 .0114 .0092 .0173 .0007 .0002 -.0001 |
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Co5 .33476 .33043 .0049 .90 .01260 .0107 .0093 .0178 .0006 -.0008 .0014 |
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Zn5 .33476 .33043 .0049 .10 .01260 .0107 .0093 .0178 .0006 -.0008 .0014 |
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Si1 .04227 .12069 -.0725 .0120 .0107 .0097 .0157 -.0012 -.0002 -.0015 |
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Si2 .04896 .45591 -.0822 .0124 .0123 .0113 .0135 .0003 -.0003 .0003 |
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Si3 .12568 .28568 .0680 .0114 .0087 .0122 .0133 -.0017 .0004 -.0005 |
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Si4 .21245 .04163 .0737 .0115 .0102 .0128 .0114 -.0007 .0024 .0005 |
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Si5 .21494 .38200 .0454 .0113 .0080 .0104 .0154 -.0012 -.0015 -.0006 |
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Si6 .28315 .20981 -.0427 .0116 .0093 .0140 .0116 -.0007 -.0004 .0028 |
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Si7 .38118 .12307 -.0531 .0120 .0101 .0113 .0147 .0012 -.0004 .0014 |
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Si8 .38259 .45151 -.0519 .0110 .0087 .0128 .0116 .0007 -.0010 -.0006 |
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Si9 .45545 .28014 .0585 .0132 .0101 .0102 .0194 -.0019 -.0009 .0006 |
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O1 -.0077 .1650 .8211 .0162 |
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O2 .1740 -.0145 .1769 .0157 |
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O3 .1788 .3266 .1690 .0160 |
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O4 .3388 .1753 .8348 .0181 |
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O5 .5 0 .201 .015 |
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O6 .0430 .1191 .241 .021 |
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O7 .0505 .4577 .2360 .0154 |
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O8 .1235 .2826 .753 .021 |
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O9 .2160 .0430 .7517 .0137 |
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O10 .2094 .3838 .7248 .0140 |
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O11 .2775 .2035 .2734 .0158 |
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O12 .3854 .1223 .2634 .0148 |
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O13 .3868 .4587 .2623 .0155 |
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O14 .4611 .2756 .7465 .0219 |
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O15 .0246 .0627 .7697 .0168 |
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O16 .0988 .1430 .7793 .0175 |
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O17 .0334 .3964 .7707 .0157 |
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O18 .1047 .4789 .7639 .0153 |
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O19 .1384 .2262 .2229 .0170 |
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O20 .0708 .3119 .2203 .0130 |
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O21 .1831 .0954 .2315 .0167 |
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O22 .2720 .0292 .2311 .0142 |
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O23 .1861 .4359 .2058 .0129 |
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O24 .2783 .3778 .1714 .0185 |
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O25 .2874 .2725 .8290 .0155 |
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O26 .2311 .1803 .7981 .0162 |
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O27 .3558 .0673 .7931 .0124 |
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O28 .4404 .1369 .7894 .0137 |
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O29 .3800 .3885 .8242 .0160 |
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O30 .4345 .4818 .7833 .0162 |
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O31 .4837 .2268 .2258 .0124 |
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O32 .3922 .2848 .1753 .0185 |
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|
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(H2O)2KAlF6 |
| |
Frenzen G, Massa W |
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Acta Crystallographica C46 (1990) 190-192 |
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Kalium-dioxonium-hexafluoroaluminat |
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_database_code_amcsd 0010099 |
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8.6464 8.6464 8.6464 90 90 90 Pa3 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K 0 0 0 .0202 .0202 .0202 .0023 .0023 .0023 |
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Al .5 0 0 .0123 .0123 .0123 -.0041 -.0041 -.0041 |
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F .4399 .1946 .0488 .0221 .0142 .0264 .0007 .0066 -.0023 |
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O .1971 .1971 .1971 .0250 .0250 .0250 .0093 .0093 .0093 |
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H .292 .205 .151 .065 |
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| |
|
Pb2[B5O9]Br |
| |
Yakubovich O V, Mochenova N N, Dimitrova O V, Massa W |
|
Acta Crystallographica E60 (2004) i127-i130 |
|
Reinvestigation of the Pb2[B5O9]Br structure based on single-crystal data |
|
_database_code_amcsd 0010437 |
|
11.4935 11.4717 6.5297 90 90 90 Pnn2 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb1 .25762 .04280 .00433 .01489 .0172 .0170 .0105 .0011 .0010 .0004 |
|
Pb2 .02631 .23505 -.66205 .01614 .0187 .0179 .0118 -.0013 .0034 .0000 |
|
B1 .2706 .3217 -.795 .008 |
|
B2 .1803 .3009 -.146 .012 |
|
B3 .2864 .2180 -.460 .010 |
|
B4 .4556 .2354 -.683 .011 |
|
B5 .2513 .4950 -.019 .009 |
|
O1 .2376 .3135 -.5784 .0030 |
|
O2 .2084 .4248 -.173 .0108 |
|
O3 .2717 .2256 -.2448 .0079 |
|
O4 .0686 .2753 -.2398 .017 |
|
O5 .2790 .4487 -.835 .015 |
|
O6 .3827 .2616 -.8357 .0092 |
|
O7 .1785 .2698 -.9231 .0046 |
|
O8 .4168 .2110 -.4921 .0090 |
|
O9 .2339 .1103 -.5577 .0106 |
|
Br1 0 0 -.9081 .0289 .0202 .0154 .0511 -.0011 0 0 |
|
Br2 0 .5 -.6476 .0259 .0188 .0179 .0411 .0002 0 0 |
|
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|
| |
|
Chabazite-K |
| |
Yakubovich O V, Massa W, Gavrilenko P G, Pekov I V |
| |
Crystallography Reports 50 (2005) 544-553 |
|
Crystal structure of chabazite K |
|
Locality: Khibiny alkaline massif, Kola Peninsula, Russia |
|
Sample: T = 193 K |
|
_database_code_amcsd 0012392 |
|
13.831 13.831 15.023 90 90 120 R-3m |
|
atom x y z occ |
|
K1 2/3 1/3 .0613 .5502 |
|
K2 2/3 1/3 .0268 .1164 |
|
Na1 0 0 .0998 .354 |
|
Na2 .6341 .31705 .0939 .052 |
|
Ca .1166 -.1166 -.0379 .140 |
|
Al .10485 .43831 .06199 .333 |
|
Si .10485 .43831 .06199 .667 |
|
O1 .42743 .213715 -.03306 |
|
O2 .34846 0 0 |
|
O3 .07040 .40373 1/6 |
|
O4 .56780 .13559 -.04210 |
|
Wat5 .343 .1715 .188 .314 |
|
Wat6 .1380 0 0 .394 |
|
Wat7 2/3 1/3 5/6 .036 |
|
Wat8 .142 .071 .063 .162 |
|
Wat9 .0900 -.0900 .1627 .284 |
|
Wat10 .0186 -.1422 .1498 .328 |
|
Wat11 1/3 .1965 1/6 .188 |
|
Wat12 0 0 .067 .072 |
|
|
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|
| |
|
Tveitite |
| |
Yakubovich O V, Massa W, Pekov I V, Gavrilenko P G |
| |
Crystallography Reports 52 (2007) 71-79 |
|
Crystal structure of tveitite-(Y): fractionation of rare-earth elements |
|
between positions and the variety of defects |
|
Locality: Rov-Gora Mountain, West Keivy, Kola Peninsula, Russia |
|
_database_code_amcsd 0012393 |
|
17.020 17.020 9.679 90 90 120 R-3 |
|
atom x y z occ Uiso |
|
YA1 .87106 .01720 .82517 .883 .0105 |
|
NaA1 .87106 .01720 .82517 .11 .0105 |
|
CaA2 .76076 .03251 .16022 .841 .0141 |
|
NdA2 .76076 .03251 .16022 .159 .0141 |
|
CaA3 .73790 .89618 .49980 .716 .0110 |
|
NaA3 .73790 .89618 .49980 .204 .0110 |
|
HoA3 .73790 .89618 .49980 .080 .0110 |
|
CaA4 0 0 .5 .092 .0169 |
|
NaA4 0 0 .5 .074 .0169 |
|
F1 .8716 .0188 .5855 .0176 |
|
F2 .7325 .8969 .7449 .0173 |
|
F3 .8902 .1570 .7483 .0148 |
|
F4 .7553 .0365 .4113 .0165 |
|
F5 .7503 .0331 .9058 .0181 |
|
F6 .8044 .9184 .9981 .72 .0271 |
|
F7 .8898 .9032 .7646 .71 .0350 |
|
F8 .8593 .8765 .9171 .30 .018 |
|
F9 0 0 .929 .06 .030 |
|
F10 0 0 .750 .10 .021 |
|
F11 .001 .029 .973 .06 .033 |
|
|
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|
| |
|
Britvinite |
| |
Yakubovich O V, Massa W, Chukanov N V |
| |
Crystallography Reports 53 (2008) 206-215 |
|
Crystal structure of britvinite [Pb7(OH)3F(BO3)2(CO3)][Mg4.5(OH)3(Si5O14)]: |
|
A new layered silicate with an original type of silicon-oxygen networks |
|
Locality: Varmland, Sweden |
|
_database_code_amcsd 0012396 |
|
9.3409 9.3579 18.8333 80.365 75.816 59.870 P-1 |
|
atom x y z occ Uiso |
|
Si1 .6638 .6431 .34874 .0149 |
|
Si2 .3603 .2950 .34902 .0142 |
|
Si3 .6753 .9600 .35497 .0147 |
|
Si4 .3423 .6272 .35457 .0135 |
|
Si5 .0107 .9466 .34929 .0132 |
|
Mg1 .5 .5 .5 .0136 |
|
Mg2 .8369 .1664 .4964 .0134 |
|
Mg3 .1671 .1689 .4959 .0131 |
|
Mg4 .8354 .4987 .4971 .0128 |
|
Mg5 .4993 .8330 .5000 .0134 |
|
Pb1 .06509 .53207 .23857 .952 .02045 |
|
Pb1A .173 .653 .234 .020 .032 |
|
Pb1B .973 .719 .236 .012 .032 |
|
Pb2 .28960 .07376 .23590 .961 .01878 |
|
Pb2A .406 .875 .235 .020 .032 |
|
Pb2B .502 .973 .238 .012 .032 |
|
Pb3 .82941 .30837 .23655 .958 .01878 |
|
Pb3A .744 .191 .240 .016 .032 |
|
Pb3B .631 .409 .241 .014 .032 |
|
Pb4 .77275 .97209 .14948 .964 .0299 |
|
Pb5 .4359 .6395 .1480 .60 .0279 |
|
Pb5A .4405 .6609 .1383 .35 .0341 |
|
Pb6 .836 .2432 .9967 .44 .0463 |
|
Pb6A .9190 .2396 .0138 .202 .0318 |
|
Pb6B .785 .280 .0043 .26 .042 |
|
Pb6C .7228 .379 .0015 .053 .032 |
|
Pb7 .1188 .3166 .0776 .433 .0521 |
|
Pb7A .1397 .3622 .0772 .346 .0237 |
|
Pb8 .5716 .0521 .9995 .283 .0302 |
|
Pb8A .6098 .9712 .9857 .176 .0248 |
|
C1 .783 .6505 .1168 .028 |
|
B1 .1071 .9784 .1280 .022 |
|
B2 .447 .315 .1284 .734 .013 |
|
Si6 .4644 .3212 .0808 .266 .013 |
|
O1 .6361 .6207 .4378 .0151 |
|
O2 .4502 .6770 .0277 .046 |
|
O3 .2322 .2934 .3054 .0211 |
|
O4 .0331 .3816 .5564 .0156 |
|
O5 .9680 .2829 .4432 .0132 |
|
O6 .3665 .7153 .5560 .0154 |
|
O7 .9717 .9504 .4385 .0151 |
|
O8 .3071 .2874 .4375 .0140 |
|
O9 .8351 .5024 .3064 .0221 |
|
O10 .7005 .0494 .5553 .0149 |
|
O11 .6361 .9507 .4430 .0148 |
|
O12 .3047 .6156 .4422 .0135 |
|
O13 .3748 .4629 .3202 .0219 |
|
O14 .8677 .9271 .3216 .0233 |
|
O15 .5075 .6496 .3310 .0214 |
|
O16 .5487 .1418 .3226 .0204 |
|
O17 .1873 .7824 .3220 .0223 |
|
O18 .9177 .6512 .1166 .034 |
|
O19 .0212 .1055 .3048 .0231 |
|
O20 .7507 .0182 .8746 .036 |
|
O21 .8245 .0065 .0289 .030 |
|
O22 .6533 .8235 .3222 .0197 |
|
O23 .8937 .1607 .8732 .028 |
|
O24 .7797 .5148 .1155 .035 |
|
O25 .6452 .7867 .1218 .037 |
|
O26 .3023 .4579 .1222 .045 |
|
O27 .5825 .3152 .1299 .039 |
|
O28 .4502 .1720 .1273 .035 |
|
O29 .9599 .1223 .1307 .034 |
|
F1 .0789 .3118 .1942 .719 .0107 |
|
F1a .101 .317 .1472 .281 .0107 |
|
|
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|
| |
|
Pezzottaite |
| |
Yakubivich O V, Pekov I V, Steele I M, Massa W, Chukanov N V |
| |
Crystallography Reports 54 (2009) 399-412 |
|
Alkali metals in beryl and their role in the formation of derivative structural motifs: |
|
Comparative crystal chemistry of vorobyevite and pezzottaite |
|
Locality: Sakavalana granitic pegmatite, Antsirabe, Fianarantsoa Province, Madagascar |
|
Note: T = 100 K |
|
_database_code_amcsd 0012413 |
|
15.955 15.955 27.810 90 90 120 R-3c |
|
atom x y z occ Uiso |
|
Cs1 0 0 .08211 .725 .0109 |
|
Cs2 0 0 .25 .799 .0147 |
|
Na1 0 0 0 .275 .016 |
|
Na2 0 0 .1642 .201 .054 |
|
Al1 2/3 .00060 1/12 .0051 |
|
Al2 -.00537 1/3 1/12 .0048 |
|
Be .3379 .1704 .08405 .0092 |
|
Li .5029 .5029 .75 |
|
Si1 .04514 .21958 -.00087 .0047 |
|
Si2 .21996 .05024 .16537 .0043 |
|
Si3 .04988 -.17024 .16640 .0043 |
|
O1 .2763 .0641 .21529 .0093 |
|
O2 .0700 .2807 -.05057 .0094 |
|
O3 .0606 -.2284 .12294 .0132 |
|
O4 .2888 .0738 .11915 .0088 |
|
O5 .0522 .2824 .04492 .0127 |
|
O6 .0680 -.2048 .21771 .0097 |
|
O7 -.0587 .1201 -.00490 .0104 |
|
O8 -.0534 -.1736 .16590 .0093 |
|
O9 .1265 -.0561 .16022 .0112 |
|
Wat10 -.038 -.038 .25 .071 .10 |
|
Wat11 .026 .003 .084 .107 .099 |
|
|
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|
| |
|
Beryl |
|
Yakubivich O V, Pekov I V, Steele I M, Massa W, Chukanov N V |
| |
Crystallography Reports 54 (2009) 399-412 |
|
Alkali metals in beryl and their role in the formation of derivative structural motifs: |
|
Comparative crystal chemistry of vorobyevite and pezzottaite |
|
Locality: Lipovka pegmatite field, Rezh District, Central Urals, Urals Region, Russia |
|
Note: T = 100 K |
|
Note: variety vorobyevite |
|
Note: Coordinates of O1 and O2 corrected by Yakubivich |
|
_database_code_amcsd 0012414 |
|
9.2101 9.2101 9.2179 90 90 120 P6/mcc |
|
atom x y z occ Uiso |
|
Cs 0 0 .25 .079 .0322 |
|
Wat 0 0 .25 .19 .0322 |
|
Na1 0 0 0 .155 .014 |
|
Na2 .204 .159 .231 .010 .046 |
|
Na3 .095 .118 .201 .012 .046 |
|
Li .5 0 .25 .22 .0090 |
|
Be .5 0 .25 .78 .0090 |
|
Al 2/3 1/3 .25 .0082 |
|
Si .38846 .11726 0 .0083 |
|
O1 .49888 .14661 .14500 .0107 |
|
O2 .23580 -.07170 0 .0121 |
|
|
| Download AMC data (View Text File)
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|
| |
|
F5 H2 Mn O Tl2 |
| |
Nunez P, Tressaud A, Darriet J, Hagenmuller P, Hahn G, Frenzen G, |
|
Massa W, Babel D, Boireau A, Soubeyroux J |
| |
Inorganic Chemistry 31 (1992) 770-774 |
|
A new linear chain compound: crystal and magnetic structures of |
|
Tl2MnF5.H2O |
|
_cod_database_code 1008532 |
|
_database_code_amcsd 0016425 |
|
9.688 8.002 8.339 90 90 90 Cmcm |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Tl1 .20826 .29754 .25 .0252 .0232 .0235 -.0059 0 0 |
|
Mn1 0 0 0 .0141 .0092 .0116 0 0 .0007 |
|
F1 0 -.0006 .25 .057 .056 .008 0 0 0 |
|
F2 .1876 0 0 .028 .034 .032 0 0 .013 |
|
F3 0 .2305 .0043 .043 .022 .029 0 0 .003 |
|
O1 .5 .0507 .25 .053 .025 .026 0 0 0 |
|
H1 .5 .1118 .1666 |
|
|
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|
| |
|
F5 H2 Mn O Tl2 |
| |
Nunez P, Tressaud A, Darriet J, Hagenmuller P, Hahn G, Frenzen G, |
|
Massa W, Babel D, Boireau A, Soubeyroux J |
| |
Inorganic Chemistry 31 (1992) 770-774 |
|
A new linear chain compound: crystal and magnetic structures of |
|
Tl2MnF5.H2O |
|
_cod_database_code 1008533 |
|
_database_code_amcsd 0016426 |
|
9.526 7.861 8.317 90 90 90 Cmcm |
|
atom x y z |
|
Tl1 .2093 .2961 .25 |
|
Mn1 0 0 0 |
|
F1 0 -.014 .25 |
|
F2 .191 0 0 |
|
F3 0 .239 .015 |
|
O1 .5 .056 .25 |
|
H1 .5 .126 .152 |
|
|
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|
| |
|
F4 H2 Mn O Tl |
| |
Nunez P, Tressaud A, Hahn F, Massa W, Babel D, Boireau A, Soubeyroux J |
| |
Physica Status Solidi 127 (1991) 505-517 |
|
A new 1D-antiferromagnet: crystal and magnetic structures of TlMnF4.H2O |
|
_cod_database_code 1008574 |
|
_database_code_amcsd 0016465 |
|
13.784 6.631 10.537 90 103.66 90 C2/c |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Tl1 .08176 .73833 .43518 .0285 .0240 .0292 .0010 .0038 -.0010 |
|
Mn1 .25 .25 .5 .0109 .0143 .0163 -.0004 .0012 .0006 |
|
Mn2 0 .2443 .25 .0115 .0147 .0175 0 .0041 0 |
|
F1 .1088 .2515 .4356 .014 .041 .019 .000 -.001 .003 |
|
F2 .2512 -.0178 .4632 .029 .019 .040 -.003 .007 -.003 |
|
F3 .0688 .0494 .1852 .021 .028 .041 .009 .007 -.010 |
|
F4 .0707 .4385 .1870 .024 .030 .029 -.003 .009 .014 |
|
O1 .2692 .3296 .3036 .021 .031 .025 -.009 .000 .009 |
|
|
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|
| |
|
F4 H2 Mn O Tl |
| |
Nunez P, Tressaud A, Hahn F, Massa W, Babel D, Boireau A, Soubeyroux J |
| |
Physica Status Solidi 127 (1991) 505-517 |
|
A new 1D-antiferromagnet: crystal and magnetic structures of TlMnF4.H2O |
|
_cod_database_code 1008575 |
|
_database_code_amcsd 0016466 |
|
13.6775 6.5865 10.3890 90 103.176 90 C2/c |
|
atom x y z |
|
Tl1 .0803 .7355 .4345 |
|
Mn1 .25 .25 .5 |
|
Mn2 0 .264 .25 |
|
F1 .1072 .255 .4395 |
|
F2 .2493 -.0160 .4657 |
|
F3 .0712 .0444 .1857 |
|
F4 .0697 .4406 .1880 |
|
O1 .2658 .3260 .2985 |
|
H1 .3200 .394 .293 |
|
H2 .2021 .373 .249 |
|
|
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|
| |
|
F4 H2 Mn O Rb |
| |
Nunez P, Tressaud A, Hahn F, Massa W, Babel D, Boireau A, Soubeyroux J |
| |
Physica Status Solidi 127 (1991) 505-517 |
|
A new 1D-antiferromagnet: crystal and magnetic structures of TlMnF4.H2O |
|
_cod_database_code 1008576 |
|
_database_code_amcsd 0016467 |
|
13.838 6.429 10.486 90 103.97 90 C2/c |
|
atom x y z |
|
Rb1 .075 .753 .440 |
|
Mn1 .25 .25 .5 |
|
Mn2 0 .219 .25 |
|
F1 .108 .252 .448 |
|
F2 .256 -.021 .465 |
|
F3 .078 .039 .199 |
|
F4 .069 .464 .191 |
|
O1 .261 .323 .293 |
|
H1 .318 .413 .302 |
|
H2 .218 .392 .253 |
|
|
| Download AMC data (View Text File)
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|
| |
|
F4 Mn Na |
| |
Molinier M, Massa W, Khairoun S, Tressaud A, Soubeyroux J |
| |
Zeitschrift fur Naturforschung 46 (1991) 1669-1673 |
|
Crystal and magnetic structures of NaMnF4 |
|
_cod_database_code 1008527 |
|
_database_code_amcsd 0016420 |
|
5.736 4.892 5.748 90 108.07 90 P2_1/c |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na1 .5 .5 0 .0194 .0196 .0026 .0063 -.0004 -.0023 |
|
Mn1 0 .5 .5 .0120 .0089 .0043 -.0005 .0026 -.0013 |
|
F1 .8757 .7633 .6655 .0235 .0157 .0123 .0040 .0061 -.0055 |
|
F2 .3014 .6529 .6101 .0168 .0182 .0108 -.0064 .0031 .0007 |
|
|
| Download AMC data (View Text File)
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|
| |
|
F4 Mn Na |
| |
Molinier M, Massa W, Khairoun S, Tressaud A, Soubeyroux J |
| |
Zeitschrift fur Naturforschung 46 (1991) 1669-1673 |
|
Crystal and magnetic structures of NaMnF4 |
|
_cod_database_code 1008528 |
|
_database_code_amcsd 0016421 |
|
5.755 4.892 5.760 90 108.62 90 P2_1/c |
|
atom x y z |
|
Na1 .5 .5 0 |
|
Mn1 0 .5 .5 |
|
F1 .878 .767 .660 |
|
F2 .304 .651 .615 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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